ethyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-1H-2-benzazepine-4-carboxylate

• ChemBase编号: 185749
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: C1(=C(NC(=O)c2c(C1O)ccc(c2OC)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)c2c(C1O)ccc(c2OC)OC
• InChI: InChI=1S/C16H19NO6/c1-5-23-16(20)11-8(2)17-15(19)12-9(13(11)18)6-7-10(21-3)14(12)22-4/h6-7,13,18H,5H2,1-4H3,(H,17,19)
• InChIKey: KWQVXJPZWKQFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-1H-2-benzazepine-4-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carboxylate

登记号

• PubChem SID: 164241659
• PubChem CID: 2904627

理论计算性质

• Acid pKa: 10.686717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39717835
• LogD (pH = 7.4): 0.396982
• Log P: 0.39718086
• 摩尔折射率: 83.6607 cm^3
• 极化性: 31.588812 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds